Ni掺杂浓度对CdS:Ni体系电子和光学性质的影响  

Effect of Ni doping concentration on the electronic and opticalproperties of CdS:Ni systems

作　　者：郭艳蕊[1] 严慧羽[1] 宋庆功[1] 陈逸飞[1] GUO Yanrui;YAN Huiyu;SONG Qinggong;CHEN Yifei(College of Science, Civil Aviation University of China, Tianjin 300300, China)

机构地区：[1]中国民航大学理学院,天津300300

出　　处：《功能材料》2020年第4期4136-4141,共6页Journal of Functional Materials

基　　金：中央高校基本科研业务费中国民航大学专项资助项目(3122017081)。

摘　　要：采用基于密度泛函理论框架下的第一性原理计算方法,对纤锌矿结构CdS:Ni的几何结构、能带结构、电子态密度和光学性质随Ni掺杂浓度的变化进行了系统地研究。计算结果显示,无论是在富镉,还是富硫条件下,计算得到不同Ni掺杂浓度的形成能都较小,说明CdS:Ni系统在实验上是可以实现的;Ni掺杂的CdS在价带顶附近出现杂质带,大大提高了材料的导电率。光学性质的计算结果显示,Ni掺杂后体系的光学性质有很大的改变,在吸收光谱上产生了新的吸收峰,并且随着掺杂浓度的增加,吸收范围增大。所有结果表明,CdS:Ni体系是极具潜力的透明导电材料。Band structure,electronic density and optical properties of the Ni-doped intrinsic CdS were studied by using the first-principles calculation method.The results show that the formation energy of different Ni doping concentration was small under the condition of rich cadmium or sulfur,which indicated that Ni-doped CdS could be fabricated in experiments.The impurity level was introduced in the vicinity of the top of valance band level as Ni doping CdS.Ni dopant could enhance the conductivity significantly.The optical properties of the results show that Ni dopant led to a new absorption peak in the visible region and the absorption range increased with the increase of doping concentration.All the results show that the Ni doped CdS system was a potential transparent conductive material.

关 键 词：第一性原理 Ni掺杂CdS 电子结构 光学性质 

分 类 号：O471[理学—半导体物理]